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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Nguyen, Manh Thuong↗
DOE OSTI2023

Modeling aqueous association constants and mineral solubilities at subcritical and supercritical temperatures

The need for sustainable power generation has increased interest in the use of hydrothermal fluids for industrial applications. New high-enthalpy geothermal systems and biowaste-to-fuel processes are two relevant examples that employ supercritical fluids which require an in-depth understanding of complex chemical reactions occurring near the supercritical temperature of water (374 °C). As these processes operate in thermodynamic regimes that are not currently covered by a standard molar Gibbs energy of formation model, only empirical fits for single reaction systems are available which limit the use of multi-component phase equilibria calculations that are standard practice for less extreme environments. Here, in this paper, we advance a standard molar Gibbs energy of formation model able to operate in these otherwise inaccessible thermodynamic states to include species needed for key mineral solubility systems and ion association reactions. This work extends a model based on molecular statistical thermodynamics (MST) into four new systems (Na 3 PO 4 -H 2 O, LiOH-H 2 O, KOH-H 2 O, and BaSO 4 -H 2 O) by extending the model to cover 10 new species. For each of these systems, model predictions were consistently within the experimental uncertainties for the new systems covered. A breakdown of MST contributions to the model revealed that electrostatic and hard sphere contributions were key to reproducing density dependencies of standard molar Gibbs energy of formation values around the critical point of water.

42 ENGINEERING↗
DOE OSTI2020

Microstructure and mechanical properties of nanoscale Cu/(Ta50Nb25Mo25) multilayers

Nanoscale Cu/(Ta50Nb25Mo25) multilayers comprised of medium entropy alloy Ta50Nb25Mo25 and pure Cu are found to exhibit similar length-scale-dependent deformation mechanisms as metallic multilayers with elemental individual layers, i.e., confined layer slip at layer thickness of tens of nanometers and shear localization at several nanometers. The hardness of the nanoscale Cu/(Ta50Nb25Mo25) multilayers is higher as compared to the pure element FCC/BCC multilayers due to the extra solid solution strengthening contribution in the BCC layer. The synergy between the size effect and solid solution strengthening mechanism is discussed. In conclusion, this is an early report of the multi-component multilayers, which serves to provide directions for developing novel multilayer materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling of diffusion bonding in 316H stainless steel: Impact of processing conditions on grain morphology and bonding quality

A novel multi-phase, multi-component phase‐field model is presented to study the diffusion bonding of 316H stainless steel. Combined with targeted experimental investigations, this model simulates the bond-growth process and predicts the bonding quality. Unlike previous models, our approach captures the simultaneous evolution of voids and grain structures, while quantifying bonding quality using defined bonding ratio. A comprehensive analysis of bond process control is performed by changing temperature, pressure and surface roughness observing the resulting bond structure, which is consistent with experimental observations and analytical predictions. Temperature is determined to be the dominant factor, with the transition from a flat to a robust bond occurring between 1000 °C and 1050 °C. At the ideal bonding temperature of 1050 °C, a surface roughness exceeding 0.6 μm or an applied stress below 4 MPa results in poor bonding quality. Beyond this, higher pressures and smoother surfaces reduce void size, accelerate void shrinkage, and lead to improved bond integrity. This diffuse-interface model can be extended to other material systems if supplied with appropriate thermodynamic and kinetic data. In conclusion, this makes it an effective modeling platform for optimizing high-temperature diffusion bonding and developing reliable bonded components such as compact heat exchangers.

Diffusion bonding↗
DOE OSTI2019

Simple analytical model for fitting QENS data from liquids

The advent of new generation of neutron spectrometers for quasielastic scattering measurements has demonstrated the need for multi-component (at least two-component) fitting of data collected from liquids. The narrowest component is associated with long-range translational diffusion, whereas the broader component originates from localized center-of-mass motions in the transient cage of the nearest neighbors. Intra-particle dynamics (e.g., of molecular side groups) may give rise to additional components besides the center-of-mass motions. We present a simple analytical model for two-component fits of quasielastic neutron scattering data collected from liquids. Here, the use of such models is optional (albeit helpful) in the traditional approach, where fits are performed sequentially and independently for the data collected at separate Q values, but imperative in the global fitting, where the data are fitted simultaneously at all Q values, which may be necessary to rationalize the data from increasingly complex systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Radiolytic evaluation of select sulfur chlorides (S 2 Cl 2 and SOCl 2 ) for advanced low temperature chlorination of zirconium-based used nuclear fuel cladding

New sulfur chloride compounds—sulfur monochloride (S 2 Cl 2 ) and thionyl chloride (SOCl 2 )—have been proposed as alternative chlorinating agents for the chemical decladding of zirconium-based used nuclear fuel cladding materials. However, the radiation stability of these compounds has not been thoroughly evaluated, despite envisioned process conditions involving intense, multi-component radiation fields. Knowledge of the radiation chemistry of these sulfur chlorides is essential for the development and optimization of alternative chlorination technologies. To this end, we present preliminary findings on the gamma radiolysis of neat S 2 Cl 2 and SOCl 2 at ambient temperature up to ~ 34 MGy. In this study, Raman spectroscopy and density functional theory calculations were used to identify the Raman-active degradation products from S 2 Cl 2 and SOCl 2 radiolysis. Both sulfur chloride compounds exhibited significant radiation resistance, with respect to changes in the Raman signatures of the parent compounds and the ingrowth of Raman-active degradation products. For S 2 Cl 2 , molecular chlorine (Cl 2 ) was directly identified as the predominant degradation product, which was completely consumed at higher absorbed doses (> 9 MGy). Similarly, the main degradation product from SOCl 2 radiolysis was also Cl 2 , although in this system it continued to grow in with dose over the entire dose range. Further, an “S=O” containing degradation product(s) was also identified as a compliment to Cl 2 . Overall, the perceived radiation resistance of these sulfur chloride compounds makes them suitable for inclusion in a used nuclear fuel chemical decladding process, especially as radiolytically formed Cl 2 can be used to reform the parent compounds, thereby increasing the longevity of the solvents used.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Assessment of dissimilar metal corrosion in molten chloride salt

Dissimilar metal corrosion between high nickel alloys and stainless steel was tested in purified molten chloride salt. Preliminary results have shown that corrosion rates are significantly affected for samples both when electrically connected and isolated. Suggesting that galvanic corrosion as well as non-galvanic dissimilar metal corrosion play a role in corrosion processes for multi component systems. Finally, these results suggest that even if efforts to prevent electrical contact are taken, close proximity of structural materials can still change corrosion rates in molten salt environments.

14 SOLAR ENERGY↗
DOE OSTI2022

Discovery of peculiar radio morphologies with ASKAP using unsupervised machine learning

Abstract We present a set of peculiar radio sources detected using an unsupervised machine learning method. We use data from the Australian Square Kilometre Array Pathfinder (ASKAP) telescope to train a self-organizing map (SOM). The radio maps from three ASKAP surveys, Evolutionary Map of Universe pilot survey (EMU-PS), Deep Investigation of Neutral Gas Origins pilot survey (DINGO), and Survey With ASKAP of GAMA-09 + X-ray (SWAG-X), are used to search for the rarest or unknown radio morphologies. We use an extension of the SOM algorithm that implements rotation and flipping invariance on astronomical sources. The SOM is trained using the images of all ‘complex’ radio sources in the EMU-PS which we define as all sources catalogued as ‘multi-component’. The trained SOM is then used to estimate a similarity score for complex sources in all surveys. We select 0.5% of the sources that are most complex according to the similarity metric and visually examine them to find the rarest radio morphologies. Among these, we find two new odd radio circle (ORC) candidates and five other peculiar morphologies. We discuss multiwavelength properties and the optical/infrared counterparts of selected peculiar sources. In addition, we present examples of conventional radio morphologies including: diffuse emission from galaxy clusters, and resolved, bent-tailed, and FR-I and FR-II type radio galaxies. We discuss the overdense environment that may be the reason behind the circular shape of ORC candidates.

Astronomy & Astrophysics↗
DOE OSTI2023

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗
DOE OSTI2019

Anion-adaptive crystalline cationic material for 99 TcO 4 - trapping

Efficient anion recognition is of great significance for radioactive 99 TcO 4 - decontamination, but it remains a challenge for traditional sorbents. Herein, we put forward a tactic using soft crystalline cationic material with anion-adaptive dynamics for 99 TcO 4 - sequestration. A cucurbit[8]uril-based supramolecular metal-organic material is produced through a multi-component assembly strategy and used as a sorbent for effective trapping of TcO 4 - . Excellent separation of TcO 4 - /ReO 4 - is demonstrated by fast removal kinetics, good sorption capacity and high distribution coefficient. Remarkably, the most superior selectivity among metal-organic materials reported so far, together with good hydrolytic stability, indicates potential for efficient TcO 4 - removal. The structure incorporating ReO 4 - reveals that the supramolecular framework undergoes adaptive reconstruction facilitating the effective accommodation of TcO 4 - /ReO 4 - . The results highlight opportunities for development of soft anion-adaptive sorbents for highly selective anion decontamination.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We show that important dynamical information, which would be difficult to obtain otherwise, can be learned for various multi-component amorphous material systems. With the large amounts of molecular dynamics data generated every day in nearly every aspect of materials design, this approach provides a broadly applicable, automated tool to understand atomic scale dynamics in material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A chiral molecular propeller designed for unidirectional rotations on a surface

Abstract Synthetic molecular machines designed to operate on materials surfaces can convert energy into motion and they may be useful to incorporate into solid state devices. Here, we develop and characterize a multi-component molecular propeller that enables unidirectional rotations on a material surface when energized. Our propeller is composed of a rotator with three molecular blades linked via a ruthenium atom to a ratchet-shaped molecular gear. Upon adsorption on a gold crystal surface, the two dimensional nature of the surface breaks the symmetry and left or right tilting of the molecular gear-teeth induces chirality. The molecular gear dictates the rotational direction of the propellers and step-wise rotations can be induced by applying an electric field or using inelastic tunneling electrons from a scanning tunneling microscope tip. By means of scanning tunneling microscope manipulation and imaging, the rotation steps of individual molecular propellers are directly visualized, which confirms the unidirectional rotations of both left and right handed molecular propellers into clockwise and anticlockwise directions respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Design of multi-scale protein complexes by hierarchical building block fusion

A systematic and robust approach to generating complex protein nanomaterials would have broad utility. We develop a hierarchical approach to designing multi-component protein assemblies from two classes of modular building blocks: designed helical repeat proteins (DHRs) and helical bundle oligomers (HBs). We first rigidly fuse DHRs to HBs to generate a large library of oligomeric building blocks. We then generate assemblies with cyclic, dihedral, and point group symmetries from these building blocks using architecture guided rigid helical fusion with new software named WORMS. X-ray crystallography and cryo-electron microscopy characterization show that the hierarchical design approach can accurately generate a wide range of assemblies, including a 43 nm diameter icosahedral nanocage. The computational methods and building block sets described here provide a very general route to de novo designed protein nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Hexanary blends: a strategy towards thermally stable organic photovoltaics

Non-fullerene based organic solar cells display a high initial power conversion efficiency but continue to suffer from poor thermal stability, especially in case of devices with thick active layers. Mixing of five structurally similar acceptors with similar electron affinities, and blending with a donor polymer is explored, yielding devices with a power conversion efficiency of up to 17.6%. The hexanary device performance is unaffected by thermal annealing of the bulk-heterojunction active layer for at least 23 days at 130 °C in the dark and an inert atmosphere. Moreover, hexanary blends offer a high degree of thermal stability for an active layer thickness of up to 390 nm, which is advantageous for high-throughput processing of organic solar cells. Here, a generic strategy based on multi-component acceptor mixtures is presented that permits to considerably improve the thermal stability of non-fullerene based devices and thus paves the way for large-area organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Absence of bulk charge density wave order in the normal state of UTe 2

A spatially modulated superconducting state, known as pair density wave (PDW), is a tantalizing state of matter with unique properties. Recent scanning tunneling microscopy (STM) studies revealed that spin-triplet superconductor UTe 2 hosts an unprecedented spin-triplet, multi-component PDW whose three wavevectors are indistinguishable from a preceding charge-density wave (CDW) order that survives to temperatures well above the superconducting critical temperature, T c . Whether the PDW is the mother or a subordinate order remains unsettled. Here, based on a systematic search for bulk charge order above T c using resonant elastic X-ray scattering (REXS), we show that the structure factor of charge order previously identified by STM is absent in the bulk within the sensitivity of REXS. Our results invite two scenarios: either the density-wave orders condense simultaneously at T c in the bulk, in which case PDW order is likely the mother phase, or the charge modulations are restricted to the surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys

Aqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple kinetic factors simultaneously. To this end, we combine experiments with a first-principles-derived, multiscale computational framework that transcends thermodynamic descriptions to explicitly simulate the kinetic evolution of surface oxides of Ni-Cr alloys as a function of composition, temperature, pH, and applied voltage. In the absence of pitting, we identify three distinct voltage regimes, which are kinetically dominated by oxide growth, dissolution, and competitive dissolution and reprecipitation. Evolving compositional gradients and oxide thickness are revealed, including a transition between a metastable Ni-Cr mixed oxide and a thick, porous Ni-dominated oxide. Beyond elucidating the underlying physics, we highlight the need for competing kinetics in models to properly predict the transition from passivation to corrosion. Our results provide a key step towards co-design of alloy composition alongside environmental conditions for sustainable use across a variety of critical energy and infrastructure applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tailored topotactic chemistry unlocks heterostructures of magnetic intercalation compounds

The construction of thin film heterostructures has been a widely successful archetype for fabricating materials with emergent physical properties. This strategy is of particular importance for the design of multilayer magnetic architectures in which direct interfacial spin-spin interactions between magnetic phases in dissimilar layers lead to emergent and controllable magnetic behavior. However, crystallographic incommensurability and atomic-scale interfacial disorder can severely limit the types of materials amenable to this strategy, as well as the performance of these systems. Here, we demonstrate a method for synthesizing heterostructures comprising magnetic intercalation compounds of transition metal dichalcogenides (TMDs), through directed topotactic reaction of the TMD with a metal oxide. The mechanism of the intercalation reaction enables thermally initiated intercalation of the TMD from lithographically patterned oxide films, giving access to a family of multi-component magnetic architectures through the combination of deterministic van der Waals assembly and directed intercalation chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

An electrostatic spectral neighbor analysis potential for lithium nitride

Machine-learned interatomic potentials based on local environment descriptors represent a transformative leap over traditional potentials based on rigid functional forms in terms of prediction accuracy. However, a challenge in their application to ionic systems is the treatment of long-ranged electrostatics. Here, we present a highly accurate electrostatic Spectral Neighbor Analysis Potential (eSNAP) for ionic α-Li 3 N, a prototypical lithium superionic conductor of interest as a solid electrolyte or coating for rechargeable lithium-ion batteries. We show that the optimized eSNAP model substantially outperforms traditional Coulomb–Buckingham potential in the prediction of energies and forces, as well as various properties, such as lattice constants, elastic constants, and phonon dispersion curves. We also demonstrate the application of eSNAP in long-time, large-scale Li diffusion studies in Li 3 N, providing atomistic insights into measures of concerted ionic motion (e.g., the Haven ratio) and grain boundary diffusion. This work aims at providing an approach to developing quantum-accurate force fields for multi-component ionic systems under the SNAP formalism, enabling large-scale atomistic simulations for such systems.

36 MATERIALS SCIENCE↗